CID 44429745

9-allyl-n-methoxy-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1h-purin-7-ium-6-imine

Structural Information

Molecular Formula
C29H44N5O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOC)CC=C)/C)/C)/C)C
InChI
InChI=1S/C29H44N5O/c1-8-19-34-22-33(27-28(32-35-7)30-21-31-29(27)34)20-18-26(6)17-11-16-25(5)15-10-14-24(4)13-9-12-23(2)3/h8,12,14,16,18,21-22H,1,9-11,13,15,17,19-20H2,2-7H3,(H,30,31,32)/q+1/b24-14+,25-16+,26-18+
InChIKey
IHLCRTBTFFGWCN-HLXOCUMZSA-N
Compound name
N-methoxy-9-prop-2-enyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.35458 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.36186 229.8
[M+Na]+ 501.34380 232.9
[M-H]- 477.34730 227.9
[M+NH4]+ 496.38840 234.9
[M+K]+ 517.31774 219.2
[M+H-H2O]+ 461.35184 221.4
[M+HCOO]- 523.35278 242.3
[M+CH3COO]- 537.36843 237.7
[M+Na-2H]- 499.32925 226.0
[M]+ 478.35403 233.8
[M]- 478.35513 233.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.